Theoretical studies on the nonlinear optical properties of octupolar tri-s-triazines

Journal of Chemical Theory and Computation

Volumn 2, Issue 3, 2006, Pages 808-814

  Zheng, Wenxu ^a   Wong, Ning Bew ^a   Li, Wai Kee ^b   Tian, Anmin ^c  

^a CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^b CHINESE UNIVERSITY OF HONG KONG   (Hong Kong)

^c SICHUAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846197995     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct050312y     Document Type: Article

References (48)

1. Nonlinear Optical Properties of Organic Molecules and Crystals; Chemla, D. S., Zyss, J., Eds.; Academic Press: New York, 1987.
2. Prasad, P. N.; Williams, D. J. Introduction to Nonlinear Optical Effect in Molecules and Polymers; Wiley: New York, 1990.
3. Organic Nonlinear Optical Materials; Bosshard, Ch., Sutter, K., Pretre, Ph., Hulliger, J., Flörsheimer, M., Kaatz, P., Günter P., Eds.; Overseas Publishers Association: Amsterdam, 1995.
4. (a) Robinson, B. H.; Dalton, L. R.; Harper, A. W.; Ren, A.; Wang, F.; Zhang, C.; Todorova, G.; Lee, M.; Aniszfeld, R.; Garner, S.; Chen, A.; Steier, W. H.; Houbrecht, S.; Persoons, A.; Ledoux, I.; Zyss, J.; Jen, A. K.-Y. Chem. Phys. 1999, 245, 35.
5. (b) Marder, S. R.; Kippelen, B.; Jen, A. K.-Y.; Peyghambarian, N. Nature 1997, 388, 845.
6. (c) Ghebremichael, F.; Kuzyk, M. G.; Lackritz, H. S. Prog. Polym. Sci. 1997, 22, 1147.
7. (d) Marks, T. J.; Ratner, M. A. Angew. Chem., Int. Ed. Engl. 1995, 34, 155.
8. (e) Burland, D. M.; Miller, R. D.; Walsh, C. A. Chem. Rev. 1994, 94, 31.
9. (a) Photonic Polymer Systems; Wise, D. L., Wnek, G. E., Trantolo, D. J., Cooper, T. M., Gresser, J. D., Eds.; Marcel Dekker: New York, 1998.
10. (b) Polymers for Second-Order Nonlinear Optics; Lindsay, G. A., Singer, K. D., Eds.; ACS Symposium Series No. 601; American Chemical Society: Washington, DC, 1995.
11. (c) Prasad, P.; Williams, D. Introduction to Nonlinear Optical Effects in Molecules and Polymers; John Wiley and Sons: New York, 1991.
12. (a) Ermer, S.; Lovejoy, S. M.; Leung, D. S.; Warren, H.; Moylan, C. R.; Twieg, R. J. Chem. Mater. 1997, 9, 1437.
13. (b) Jen, A. K.-Y.; Rao, P.; Wong, K. Y.; Drost, K. J. J. Chem. Soc., Chem. Commun. 1993, 90.
14. (c) Lindsay, G. A.; Henry, R. A.; Yee, R. Y.; Chafin, A. P.; Seltzer, M. D.; Hill, R.; Knoesen, A. Proc. SPIE-Int. Soc. Opt. Eng. 1994, 2143, 88.
15. (a) Prasad, P. N.; William, D. J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; John Wiley: New York, 1991.
16. (b) Ouder, J. L.; Le Person, H. Opt. Commun. 1975, 15, 258.
17. Zyss, J. Nonlinear Opt. 1991, 1, 3.
18. Zyss, J.; Ledoux, I. Chem. Rev. 1994, 94, 77.
19. Brédas, J. L.; Meyers, F.; Pierce, B. M.; Zyss, J. J. Am. Chem. Soc. 1992, 114, 4928.
20. Joffre, M.; Yarron, D.; Silbey, R. J.; Zyss, J. J. Chem. Phys. 1992, 97, 5607.
21. Verbiest, T.; Clays, K.; Persoons, A.; Meyers, F.; Brédas, J. L. Opt. Lett. 1993, 18, 525.
22. Verbiest, T.; Clays, K.; Samyn, C.; Wolv, J.; Reinhoudt, D.; Persoons, A. J. Am. Chem. Soc. 1994, 116, 9320.
23. Lequan, M.; Branger, C.; Simon, J.; Thami, T.; Chauchard, E.; Persoons, A. Adv. Mater. 1994, 6, 851.
24. Stadler, S.; Feiner, F.; Braüchle, C.; Brandle, S.; Gompper, R. Chem. Phys. Lett. 1995, 245, 292.
25. Ray, P. C.; Das, P. K. Chem. Phys. Lett. 1995, 244, 153.
26. Stadler, S.; Braüchle, C.; Brandl, S.; Gompper, R. Chem. Mater. 1996, 8, 414.
27. McDonagh, A. M.; Humphrey, M. G.; Samoc, M.; Davies, B. L.; Houbrechts, S.; Wada, T.; Sasabe, H.; Persoons, A. J. Am. Chem. Soc. 1999, 121, 1405.
28. Ray, P. C.; Das, P. K. Chem. Phys. Lett. 1995, 244, 153.
29. Zhu, W.; Wu, G. S. J. Phys. Chem. A 2002, 106, 7216.
30. Zheng, W. X.; Wong, N.-B.; Wang, W. Z.; Zhou, G.; Tian, A. M. J. Phys. Chem. A 2004, 108, 97.
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. m. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.11; Gaussian, Inc.: Pittsburgh, PA, 2001.
32. Dupuis, M.; Marquez, A.; Davidson, E. R. HONDO 99.9 from CHEMStation; IBM Corporation: Neighborhood Road, Kingston, NY 12401, 1999.
33. Hurst, G. J. B.; Dupuis, M.; Clementi, E. J. Chem. Phys. 1988, 89, 385.
34. Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107.
35. Dupuis, M.; Karna, S. J. Comput. Chem. 1991, 12, 487.
36. (a) Barbosa, A. G. H.; Nascimento, M. A. C. Chem. Phys. Lett. 2001, 343, 15.
37. (b) Hamada, T. J. Phys. Chem. 1996, 100, 19344.
38. (c) Karna, S. P.; Dupuis, M. J. Chem. Phys. 1990, 92, 7418.
39. (d) Bader, M. M.; Hamada, T.; Kakuta, A. J. Am. Chem. Soc. 1992, 114, 6475.
40. (e) Nilar, S. H.; Pluta, T. S. J. Am. Chem. Soc. 1995, 117, 12603.
41. (f) Dory, M.; Beudels, L.; Fripiat, J. G.; Delhakke, J.; Andre, J. M.; Dupuis, M. Int. J. Quantum Chem. 1992, 42, 1577.
42. Bogaard, M. P.; Orr, B. J. MTP International Review of Science, Physical Chemistry, Series Two; Vol. 2. Molecular structure and properties; Butterworth: London, 1975.
43. Shelton, D. P.; Rice, J. E. Chem. Rev. 1994, 94, 3.
44. Zyss, J. J. Chem. Phys. 1993, 98, 6583.
45. Carpenter, J. E.; Weinhold, F. J. Mol. Struct. (Theochem) 1988, 169, 41.
46. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
47. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
48. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.